Receptor
PDB id Resolution Class Description Source Keywords
2WPB 2.05 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF THE E192N MUTANT OF E. COLI N- ACETYLNEURAMINIC ACID LYASE IN COMPLEX WITH PYRUVATE AND T HE INHIBITOR (2R,3R)-2,3,4-TRIHYDROXY-N,N- DI PROPYLBUTANAMIDE IN SPACE GROUP P21 CRYSTAL FORM I ESCHERICHIA COLI SUBSTRATE SPECIFICITY CARBOHYDRATE METABOLISM PROTEIN ENGILYASE ALDOLASE SCHIFF BASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY IN VARIANTS OF N-ACETYLNEURAMINIC ACID LYASE PRODUCED BY DIRECTED EVOLUTION. J.MOL.BIOL. V. 404 56 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZZI A:1298;
B:1297;
C:1297;
D:1297;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.3 mM
219.278 C10 H21 N O4 CCCN(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WPB 2.05 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF THE E192N MUTANT OF E. COLI N- ACETYLNEURAMINIC ACID LYASE IN COMPLEX WITH PYRUVATE AND T HE INHIBITOR (2R,3R)-2,3,4-TRIHYDROXY-N,N- DI PROPYLBUTANAMIDE IN SPACE GROUP P21 CRYSTAL FORM I ESCHERICHIA COLI SUBSTRATE SPECIFICITY CARBOHYDRATE METABOLISM PROTEIN ENGILYASE ALDOLASE SCHIFF BASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY IN VARIANTS OF N-ACETYLNEURAMINIC ACID LYASE PRODUCED BY DIRECTED EVOLUTION. J.MOL.BIOL. V. 404 56 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
5 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
6 4IMG - NGF C11 H19 N O10 C([C@@H]([....
7 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
8 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
9 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZZI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WPB; Ligand: ZZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wpb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WPB; Ligand: ZZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wpb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WPB; Ligand: ZZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wpb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WPB; Ligand: ZZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wpb.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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